PC-Compounds ::= { { id { id cid 647867 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49 }, element { o, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 12, 12, 13, 13, 14, 14, 15, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24 }, aid2 { 16, 7, 9, 11, 11, 15, 16, 17, 44, 6, 7, 10, 25, 8, 26, 27, 28, 29, 9, 30, 31, 32, 33, 34, 35, 36, 12, 13, 37, 14, 38, 15, 16, 39, 18, 40, 41, 19, 42, 43, 20, 21, 22, 45, 23, 46, 24, 47, 24, 48, 49 }, order { double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 5, above 6, top 7, bottom 10, below 25, parity any, type tetrahedral } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49 }, conformers { { x { { 17021, 10, -4 }, { -36348, 10, -4 }, { -12517, 10, -4 }, { 24901, 10, -4 }, { -59912, 10, -4 }, { -62132, 10, -4 }, { -45196, 10, -4 }, { -52727, 10, -4 }, { -38149, 10, -4 }, { -69075, 10, -4 }, { -23546, 10, -4 }, { -22421, 10, -4 }, { -9772, 10, -4 }, { 1504, 10, -4 }, { -391, 10, -4 }, { 14849, 10, -4 }, { 38599, 10, -4 }, { 47243, 10, -4 }, { 47644, 10, -4 }, { 5745, 10, -3 }, { 38201, 10, -4 }, { 5782, 10, -3 }, { 38571, 10, -4 }, { 48382, 10, -4 }, { -62459, 10, -4 }, { -60406, 10, -4 }, { -72513, 10, -4 }, { -42564, 10, -4 }, { -43881, 10, -4 }, { -55292, 10, -4 }, { -54096, 10, -4 }, { -31982, 10, -4 }, { -34995, 10, -4 }, { -66997, 10, -4 }, { -79585, 10, -4 }, { -6774, 10, -3 }, { -31197, 10, -4 }, { -8902, 10, -4 }, { 7835, 10, -4 }, { 4248, 10, -3 }, { 38749, 10, -4 }, { 43551, 10, -4 }, { 57444, 10, -4 }, { 22624, 10, -4 }, { 64829, 10, -4 }, { 30533, 10, -4 }, { 65454, 10, -4 }, { 31223, 10, -4 }, { 48669, 10, -4 } }, y { { -31094, 10, -4 }, { 2432, 10, -4 }, { 4732, 10, -4 }, { -1377, 10, -3 }, { 2523, 10, -4 }, { 15375, 10, -4 }, { 1161, 10, -4 }, { 15798, 10, -4 }, { 14421, 10, -4 }, { 2142, 10, -4 }, { -3223, 10, -4 }, { -17044, 10, -4 }, { -22804, 10, -4 }, { -14811, 10, -4 }, { -1222, 10, -4 }, { -20528, 10, -4 }, { -18318, 10, -4 }, { -12722, 10, -4 }, { 2361, 10, -4 }, { 8986, 10, -4 }, { 9331, 10, -4 }, { 22929, 10, -4 }, { 23273, 10, -4 }, { 30072, 10, -4 }, { -6018, 10, -4 }, { 24165, 10, -4 }, { 15908, 10, -4 }, { 8898, 10, -4 }, { -8516, 10, -4 }, { 7655, 10, -4 }, { 25192, 10, -4 }, { 13849, 10, -4 }, { 23301, 10, -4 }, { 1047, 10, -3 }, { 2771, 10, -4 }, { -7194, 10, -4 }, { -23359, 10, -4 }, { -33536, 10, -4 }, { 5779, 10, -4 }, { -15187, 10, -4 }, { -29266, 10, -4 }, { -1634, 10, -3 }, { -16659, 10, -4 }, { -547, 10, -3 }, { 3511, 10, -4 }, { 4146, 10, -4 }, { 28224, 10, -4 }, { 28836, 10, -4 }, { 40929, 10, -4 } }, z { { 5484, 10, -4 }, { -251, 10, -3 }, { -3576, 10, -4 }, { -7761, 10, -4 }, { 4929, 10, -4 }, { -3112, 10, -4 }, { 9138, 10, -4 }, { -15102, 10, -4 }, { -10803, 10, -4 }, { 1714, 10, -3 }, { -208, 10, -3 }, { -96, 10, -4 }, { 363, 10, -4 }, { -1145, 10, -4 }, { -3075, 10, -4 }, { -729, 10, -4 }, { -8495, 10, -4 }, { 2776, 10, -4 }, { 2952, 10, -4 }, { -4269, 10, -4 }, { 10329, 10, -4 }, { -4109, 10, -4 }, { 10487, 10, -4 }, { 3268, 10, -4 }, { -1495, 10, -4 }, { 3226, 10, -4 }, { -6595, 10, -4 }, { 16467, 10, -4 }, { 14122, 10, -4 }, { -21997, 10, -4 }, { -20573, 10, -4 }, { -19861, 10, -4 }, { -5185, 10, -4 }, { 23944, 10, -4 }, { 14129, 10, -4 }, { 22707, 10, -4 }, { 94, 10, -3 }, { 1831, 10, -4 }, { -4067, 10, -4 }, { -18251, 10, -4 }, { -8175, 10, -4 }, { 12463, 10, -4 }, { 1841, 10, -4 }, { -13131, 10, -4 }, { -10062, 10, -4 }, { 16014, 10, -4 }, { -9734, 10, -4 }, { 16233, 10, -4 }, { 339, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0009E2BB00000012" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 659157, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 30447, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10 15 18040720281328182769", "10411042 1 17836085568653999838", "10638233 991 17703789211141744993", "11497681 19 18057879337929485015", "11595378 159 16515953783962010164", "11796584 16 12535334684784031127", "12403259 415 18334296431511450807", "12596602 18 16153427246605490668", "12730499 353 18409170987214521754", "12769317 202 18343013394288279688", "13402501 40 18408318887025045964", "13533116 47 18131072597832722824", "13878862 14 18265310873061918540", "13955234 65 18263924341444493986", "14251764 75 18122347037149455136", "14528608 73 18272362087995645350", "14790565 3 18270967821732321297", "14848178 96 18413384354532087272", "14931854 50 18060147535606565312", "15183329 4 15841551873193809753", "16079462 125 17895185555406546077", "16760501 71 18409733988617658841", "1768 85 18341048609601096561", "18335252 114 18272083860604937326", "21033648 29 17749389218499690693", "21033650 10 14548475616777694107", "21315764 119 14045753611838501353", "21475661 188 18409724093413773246", "22849339 104 14979378682179524549", "23559900 14 18201718415005172886", "249057 3 18059575750905559766", "2838139 119 18412252935259810780", "2916195 48 18260829280889137655", "3472631 163 18343302582689040518", "34797466 226 18130510743286191391", "397830 11 18335996354093309843", "4340502 62 17385448683008903155", "474 4 18342174475464302530", "5104073 3 17897166819593691473", "5312510 48 18343302574204652520", "5364581 5 17969795257571848257", "53794403 172 18263928902979168284", "56616090 163 18341332279353087274", "5718773 13 9727095130917287308", "59682541 35 18115037389690146379", "6697151 62 17393573927835932783", "9995097 60 18408042914032861973" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 4731, 10, -1 }, { 1783, 10, -2 }, { 306, 10, -2 }, { 113, 10, -2 }, { 105, 10, -1 }, { 23, 10, -2 }, { 9, 10, -2 }, { -1216, 10, -2 }, { 209, 10, -2 }, { -403, 10, -2 }, { -2, 10, -2 }, { 119, 10, -2 }, { -35, 10, -2 }, { 139, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 996138, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2628, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 18, 135, 163, 131, 13, 59, 141, 17, 179, 35, 201, 87, 96, 46, 64, 47, 186, 216, 79, 123, 30, 27, 92, 39, 156, 199, 85, 149, 9, 23, 2, 36, 139, 20, 159, 108, 145, 107, 105, 174, 206, 178, 110, 73, 152, 143, 38, 58, 207, 90, 56, 162, 187, 204, 76, 28, 214, 26, 219, 69, 33, 45, 80, 153, 169, 121, 114, 134, 182, 53, 168, 203, 31, 75, 50, 10, 211, 77, 42, 52, 78, 124, 151, 95, 41, 72, 43, 63, 8, 19, 16, 190, 126, 6, 40, 29, 15, 101, 70, 129, 172, 44, 180, 5, 128, 150, 195, 62, 4, 138, 209, 181, 67, 102, 118, 84, 7, 198, 148, 86, 48, 34, 119, 191, 183, 136, 68, 155, 144, 193, 173, 57, 205, 11, 91, 106, 24, 32, 94, 192, 66, 82, 65, 21, 97, 37, 223, 213, 71, 202, 49, 196, 115, 55, 83, 215, 98, 14, 140, 161, 81, 185, 100, 142, 217, 158, 111, 99, 157, 147, 74, 60, 127, 175, 112, 210, 116, 120, 22, 54, 113, 212, 167, 1, 25, 88, 154, 164, 132, 176, 170, 61, 133, 222, 171, 137, 184, 3, 160, 177, 200, 109, 117, 146, 125, 166, 188, 51, 208, 189, 104, 93, 194, 197, 165, 221, 12, 103, 89, 122, 218, 130, 220 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.57", "11 0.41", "12 -0.15", "13 -0.15", "14 0.09", "15 0.16", "16 0.54", "17 0.3", "18 0.14", "19 -0.14", "2 -0.84", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "3 -0.62", "37 0.15", "38 0.15", "39 0.15", "4 -0.73", "44 0.37", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "7 0.37", "9 0.37" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 72, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "6", "1 1 acceptor", "1 4 donor", "3 2 3 11 cation", "6 19 20 21 22 23 24 rings", "6 2 5 6 7 8 9 rings", "6 3 11 12 13 14 15 rings" } } }, count { heavy-atom 24, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }